An Mo-theoretical characterization of organic reaction mechanisms—IV

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−

1952 • 1,468 citations

Stereochemistry of Electrocyclic Reactions

1965 • 1,311 citations

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes

1967 • 587 citations

Pyrolytic Cis Eliminations.

1960 • 404 citations

Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open-Shell Case

1970 • 172 citations

Biradical mechanism in small ring compound reactions

1968 • 166 citations

Stereospecific formation of 1,2-dioxetanes from cis- and trans-diethoxyethylenes by singlet oxygen

1970 • 159 citations

The electronic structure of thiophene and related molecules

1949 • 145 citations

Potential surface for a nonconcerted reaction. Tetramethylene

1970 • 125 citations

Selection rules for chemical reactions using the orbital phase continuity principle

1972 • 122 citations

Molecular orbital symmetry conservation in transition metal catalyzed transformations

1967 • 118 citations

Possible intermediate in the tungsten-catalyzed olefin metathesis reaction

1972 • 118 citations

A molecular-orbital theoretical classification of reactions of singlet ground-state molecules

1973 • 118 citations

Centenary Lecture. Mechanisms of cycloaddition

1970 • 116 citations

Interatomic Distances and Bond Character in the Oxygen Acids and Related Substances

1952 • 111 citations

d Electrons and Molecular Bonding

1969 • 110 citations

Subjacent orbital control. Electronic factor favoring concertedness in Woodward-Hoffmann forbidden reactions

1972 • 102 citations

The Unrestricted Hartree-Fock Theory of Chemical Reactions. I

1972 • 94 citations

Metal-catalyzed [2 + 2] cycloaddition reactions. Metallocyclic intermediate

1973 • 90 citations

Molecular Orbital Symmetry Conservation in Transition Metal Catalysis

1969 • 88 citations

Structural Aspects of the Kinetics of Four-Center Reactions in the Vapor Phase

1963 • 82 citations

Theoretical aspects of the bonding in some three-membered rings containing sulfur

1973 • 80 citations

Derivatives of Sulfenic Acids. II. Characterization of Olefins with 2,4-Dinitrobenzenesulfenyl Chloride

1949 • 77 citations

Semi-empirical molecular orbital theory. The one-centre quantities for the elements of the first and second transition series

1971 • 76 citations

A Simple, Self-Consistent Electrostatic Model for Quantitative Prediction of the Activation Energies of Four-Center Reactions¹

1965 • 76 citations

Unrestricted Hartree—Fock Solutions for Closed-Shell Molecules

1967 • 74 citations

Preparation and reactions of a titanium(IV) metallocycle. Formation of cyclopentanone from ethylene and carbon monoxide

1974 • 73 citations

Ab initio calculation of the equilbrium structure and coplanar decomposition of cyclobutane

1972 • 73 citations

Orbital symmetry restraints to transition metal catalyzed [2+2] cycloaddition reactions

1971 • 71 citations

Electrocyclic reactions. I. Importance of donor-acceptor interactions in thermal intermolecular cycloaddition reactions

1972 • 70 citations

Stereochemistry of the 2 + 2 and 2 + 4 cycloadditions of benzyne

1969 • 64 citations

X-Ray Structure Determination of (CH₃)₂NSO₂N(CH₃)₂ and LCAO-MO Study of Multiple Bonding in Sulfones

1963 • 63 citations

Decomposition of thiirane 1,1-dioxides (episulfones)

1968 • 59 citations

Tetramethoxy‐äthylen, VII. 2 + 2‐Cycloadditionen an Tetramethoxy‐äthylen

1971 • 57 citations

Reaction of Acyclic α-Halo Sulfones with Base.^1a Stereochemistry of the Intermediate Episulfones

1966 • 57 citations

Structure of an .alpha.-sulfonyl carbanion

1969 • 56 citations

Bonding, proton transfer, and diradical stabilization in phosphonium ylides

1970 • 55 citations

Cyclodimerization of ethylene and 1,3-butadiene to vinylcyclobutane. Homogeneous titanium catalysts

1972 • 54 citations

Mechanisms of the reactions of singlet molecular oxygen with olefins

1973 • 52 citations

The Stereospecific Formation and Decomposition of a cis-Episulfone from Phenyldiazomethane and Sulfur Dioxide

1966 • 51 citations

Mapping analysis of concerted reactions

1970 • 51 citations

Molecular orbital symmetry restrictions on transition metal catalyzed bis(acetylene)-cyclobutadiene interconversion

1969 • 48 citations

A quantum mechanical study of proton exchange in sulfoxides with retention and inversion of configuration

1969 • 47 citations

New Aspects of the Mechanism of Sulfenyl Chloride Additions to Olefins

1966 • 47 citations

On Convergence Difficulties in the Iterative Hartree—Fock Procedure

1971 • 46 citations

The absolute configuration of cis-2-phenylcyclopropane-carboxylic acid and related compounds

1970 • 46 citations

Mechanistic characterization of the thermal ring-opening of three-membered cyclic compounds

1973 • 45 citations

Extension of the Woodward-Hoffman rules to organometallic systems

1969 • 44 citations

THE THERMAL DECOMPOSITION OF CYCLOBUTANE¹

1963 • 39 citations

Spektroskopische untersuchungen an metallorganischen verbindungen XXXIX. 1H-NMR-spektren des zeise'schen salzes und einiger homologer

1966 • 38 citations

Selection rules for the isomerization and substitution reactions of transition metal complexes

1968 • 37 citations

Mechanism for The Formation of cis-Alkenes from α-Chloro Sulfones

1963 • 36 citations

d Orbitals in Compounds of Second-Row Elements. II. Comparison of H, C, F, and Cl as Ligands

1962 • 31 citations

On the stereochemistry of benzyne addition to - and trans-propenyl ethers and acetates

1968 • 31 citations

Photochemische reaktionen von aromaten mit konjugierten dienen. II. Neue addukte des benzols an butadien-(1.3).

1967 • 30 citations

Theoretical studies of the ground and excited electronic states of the benzynes by abinitio self-consistent-field and configuration-interaction methods

1971 • 29 citations

The Electronic Structure of Zeise’s Salt, [PtCl₃C₂H₄]⁻

1971 • 27 citations

Halogenated ketenes. XVI. Steric control in unsymmetrical ketone-olefin cycloadditions

1971 • 27 citations

Potential energy surface for the addition of benzyne to ethylene

1972 • 27 citations

Zum Mechanismus der Hofmann‐Eliminierung bei Sulfoniumsalzen, II

1961 • 27 citations

Kinetics and mechanism of the cycloaddition of diphenylketene and dihydropyran

1967 • 26 citations

Antipolar mechanism of thermal allylic rearrangements

1970 • 26 citations

Mechanism of a metal-catalyzed cycloaddition reaction

1969 • 25 citations

Extended Woodward-Hoffmann rules for sigmatropic rearrangement of stereochemically nonrigid organometallic compounds with carbon-metal .sigma. bonds

1971 • 22 citations

Stereochemistry of a rhodium-catalyzed rearrangement of a cyclopropane to a propylene

1971 • 22 citations

MO calculations of episulfonium ion intermediates and regiospecificity in the additions of Cl−

1974 • 20 citations

A molecular-orbital theoretical classification of reactions of singlet ground-state molecules

1973 • 19 citations

The Decomposition of Ethyl Bromide, Alkyl Halides, and Acetal in the Gas Phase at 300°-400°

1932 • 18 citations

Nonstereospecific cycloaddition of benzyne with cis- and trans- propenyl methyl ether

1968 • 18 citations

The course of addition of benzyne to cis- and trans-acetoxy- and methoxypropene

1968 • 18 citations

Electrocyclic reactions. II. Competition of steric and electronic effects and the stereochemistry of nonpolar 2 + 2 cycloadditions

1972 • 16 citations

Symmetry considerations concerning d-orbital participation in chemical bonding of second-row elements

1971 • 16 citations

Direct minimization of the Hartree—Fock expectation value of the hamiltonian

1972 • 16 citations

Zur kinetik der cycloadditionen des diphenylketens

1968 • 11 citations

Generation of dimethylenecyclobutenes from cyclobutadieneiron tricarbonyl complexes. Synthesis of cyclobutadienopleiadiene and .alpha.,.alpha.,-diphenyldimethylenecyclobutene

1972 • 11 citations

Applications of the mapping analysis of concerted reactions

1970 • 10 citations

Addition and elimination reactions of aliphatic compounds

1973 • 3 citations

Homogeneous Gas Phase Reactions

2021 • 2 citations